cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine

C12H11F3N2S — CID 62695729

IUPACcyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
SMILESNC(c1nc2cc(C(F)(F)F)ccc2s1)C1CC1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)7-3-4-9-8(5-7)17-11(18-9)10(16)6-1-2-6/h3-6,10H,1-2,16H2
InChIKeyAHQNAKWSVKOGFZ-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.72
Rot. Bonds2

About cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine

cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine (PubChem CID 62695729) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine.

Molecular Properties

Compound Namecyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
PubChem CID62695729
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Namecyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
SMILESNC(c1nc2cc(C(F)(F)F)ccc2s1)C1CC1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)7-3-4-9-8(5-7)17-11(18-9)10(16)6-1-2-6/h3-6,10H,1-2,16H2
InChIKeyAHQNAKWSVKOGFZ-UHFFFAOYSA-N
XLogP3.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 65220738
(2R)-3-oxo-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-3-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]propanenitrile
CID 100898548
(S)-[2,5-bis(trifluoromethyl)phenyl]-cyclopropylmethanamine;hydrochloride
CID 171228434
2-piperidin-1-ium-4-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 7131992
4-[(2R)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetyl]benzamide
CID 94397001
2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 94917639
(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine
CID 79528629
1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
CID 79872287
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine;hydrochloride
CID 155821832
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]guanidine
CID 11651818
methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
CID 133398933
2-(2-piperidin-4-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 62215876

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The IUPAC name of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine (CID 62695729) is cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine.
What is the SMILES notation for cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The canonical SMILES for cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine is NC(c1nc2cc(C(F)(F)F)ccc2s1)C1CC1.
What is the InChIKey of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
The InChIKey is AHQNAKWSVKOGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c13-12(14,15)7-3-4-9-8(5-7)17-11(18-9)10(16)6-1-2-6/h3-6,10H,1-2,16H2.
What are the key properties of cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine?
cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine has a molecular weight of 272.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine is sourced from PubChem (CID 62695729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).